4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid

C94H74N8O4 — CID 102033462

About 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid

4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid (PubChem CID 102033462) has the molecular formula C94H74N8O4 and a molecular weight of 1379.68 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid
• PubChem CID: 102033462
• Molecular Formula: C94H74N8O4
• Molecular Weight: 1379.68 g/mol
• Exact Mass: 1378.58
• IUPAC Name: 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c5-c5ccccc5)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C94H74N8O4/c1-92(2,3)65-42-46-69-73(50-65)88-98-83(69)96-86-72-49-64(41-45-68(72)82(95-86)97-87-74-51-66(93(4,5)6)43-47-70(74)84(99-87)101-89-75-52-67(94(7,8)9)44-48-71(75)85(100-88)102-89)81-77(58-21-15-11-16-22-58)76(57-19-13-10-14-20-57)79(60-33-25-53(26-34-60)55-29-37-62(38-30-55)90(103)104)80(78(81)59-23-17-12-18-24-59)61-35-27-54(28-36-61)56-31-39-63(40-32-56)91(105)106/h10-52H,1-9H3,(H,103,104)(H,105,106)(H2,95,96,97,98,99,100,101,102)
• InChIKey: LJXMTDGROMYFLW-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.68
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid (CID 102033462) is 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c5-c5ccccc5)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21.

What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid?

The InChIKey is LJXMTDGROMYFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H74N8O4/c1-92(2,3)65-42-46-69-73(50-65)88-98-83(69)96-86-72-49-64(41-45-68(72)82(95-86)97-87-74-51-66(93(4,5)6)43-47-70(74)84(99-87)101-89-75-52-67(94(7,8)9)44-48-71(75)85(100-88)102-89)81-77(58-21-15-11-16-22-58)76(57-19-13-10-14-20-57)79(60-33-25-53(26-34-60)55-29-37-62(38-30-55)90(103)104)80(78(81)59-23-17-12-18-24-59)61-35-27-54(28-36-61)56-31-39-63(40-32-56)91(105)106/h10-52H,1-9H3,(H,103,104)(H,105,106)(H2,95,96,97,98,99,100,101,102).

What are the key properties of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid?

4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid has a molecular weight of 1379.68 g/mol, XLogP of 23.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 102033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).